1 MET 1 999.9900 -2.5481 999.9900 .9587 -.1136 -.5677 .2849 .2064 .2421 -.2423 2 THR 2 -1.5232 999.9900 -.8810 999.9900 -.8522 -1.0855 -.8609 -.0555 -.3911 -.8345 3 GLU 3 -.5239 .8034 999.9900 1.7325 -1.0906 .2304 -1.1088 .2519 -.3151 .0107 4 VAL 4 -.0582 999.9900 -.0276 999.9900 -.2503 -.1120 -1.8583 .6007 -.4239 -.3187 5 TYR 5 .4043 -2.2600 999.9900 999.9900 -1.3683 -1.0747 -.8162 .5105 -.0423 -.7059 6 ASP 6 -.0277 -2.1980 999.9900 999.9900 -.1266 -.7841 -.8866 -.1086 -.4328 -.6695 7 LEU 7 -.4738 .8730 999.9900 999.9900 -.7775 -.1261 -.8563 .2996 -.1820 -.1870 8 GLU 8 -.7635 .8332 999.9900 -1.0323 -.6780 -.4101 -1.1011 .3028 -.2822 -.4065 9 ILE 9 .0813 -.0414 999.9900 999.9900 -.5989 -.1863 -.5873 .6008 .1058 -.1091 10 THR 10 .4132 999.9900 .0483 999.9900 .5164 .3260 -1.8177 .5116 -.4589 -.0656 11 THR 11 -.8088 999.9900 -.8810 999.9900 .5490 -.3803 -3.2262 .1458 -1.2592 -.8442 12 ASN 12 .0279 -.4258 999.9900 999.9900 .5940 .0654 .5577 .5414 .5482 .2591 13 ALA 13 -.6134 999.9900 999.9900 999.9900 .4617 -.0759 .2949 .6102 .4788 .1883 14 THR 14 .2328 999.9900 -.8810 999.9900 .2056 -.1475 -.2454 .6450 .2740 -.0086 15 ASP 15 -.4946 -.2599 999.9900 999.9900 .9215 .0556 .4369 .4934 .4699 .2195 16 PHE 16 -.3673 .7639 999.9900 999.9900 .2815 .2260 .4853 .4475 .4633 .3222 17 PRO 17 .5449 999.9900 999.9900 999.9900 -.1935 .1757 .1775 .5692 .4060 .2745 18 MET 18 -.9371 .8373 999.9900 .9587 -.3043 .1386 -.4174 .4682 .0992 .1009 19 GLU 19 -.6163 -.1645 999.9900 -1.0323 .1264 -.4217 -.0036 .4382 .2541 -.2087 20 LYS 20 -.1919 .2165 999.9900 1.0942 .0060 .4438 -1.2687 .6173 -.1685 .2240 21 LYS 21 -.6747 .8340 999.9900 -.0770 .8827 .1776 .2516 .3279 .2961 .2097 22 TYR 22 .0777 .8376 999.9900 999.9900 .4594 .4582 .3453 .3733 .3616 .4187 23 PRO 23 .3725 999.9900 999.9900 999.9900 .6188 .4956 .6106 .3839 .4784 .4965 24 ALA 24 -.1113 999.9900 999.9900 999.9900 .9520 .4204 .3481 .6084 .4999 .4493 25 GLY 25 -.0858 999.9900 999.9900 999.9900 .4883 .2013 .6541 .6802 .6686 .4342 26 MET 26 -1.0204 -.1452 999.9900 .9587 -.3043 -.1278 .3820 .6143 .5175 .0808 27 SER 27 -.1428 999.9900 -.7153 999.9900 -.6377 -.4986 .4958 .4675 .4793 -.1065 28 LEU 28 .8475 -2.9612 999.9900 999.9900 .8331 -.4269 -.0682 -.0933 -.0828 -.2884 29 ASN 29 1.1678 1.2520 999.9900 999.9900 .5222 .9807 .4200 .4730 .4509 .7670 30 ASP 30 .9343 -.7325 999.9900 999.9900 -.2530 -.0171 .3772 .5792 .4951 .1811 31 LEU 31 .8442 -1.8410 999.9900 999.9900 -.0758 -.3575 .4916 .3173 .3899 -.0528 32 LYS 32 1.2214 1.1488 999.9900 -.4035 .6340 .4395 -2.7528 .4613 -.8779 -.0135 33 LYS 33 .9480 -.7632 999.9900 .6506 -.4892 .1994 .1908 .3369 .2760 .2178 34 LYS 34 .8536 -1.1257 999.9900 1.0544 -.3378 .2998 -.0353 .2960 .1580 .2514 35 LEU 35 .2140 .1975 999.9900 999.9900 -.4635 -.0173 .2281 .4394 .3514 .1231 36 GLU 36 .8604 .8332 999.9900 -1.0323 1.0761 .4343 .2925 -.2559 -.0274 .2957 37 LEU 37 .6509 .3099 999.9900 999.9900 -.3368 .2080 .3788 .4751 .4350 .2956 38 VAL 38 -1.1682 999.9900 .8055 999.9900 -1.0415 -.4681 .2550 .6767 .5010 -.0945 39 VAL 39 -1.2342 999.9900 .1416 999.9900 .7810 -.1039 .5537 .6241 .5948 .1732 40 GLY 40 1.0023 999.9900 999.9900 999.9900 .5943 .7983 .4292 .6775 .5671 .6758 41 THR 41 -.4781 999.9900 -.8810 999.9900 .1092 -.4166 -.2733 .5095 .1833 -.2027 42 THR 42 -.7170 999.9900 -.8810 999.9900 -1.3910 -.9963 .2072 .3479 .2893 -.4868 43 VAL 43 .8065 999.9900 .4980 999.9900 -.5257 .2596 .3716 .4076 .3926 .3116 44 ASP 44 .2633 -.5059 999.9900 999.9900 .6026 .1200 .5234 .5386 .5323 .2844 45 SER 45 .1178 999.9900 .3727 999.9900 -.3810 .0365 -1.0692 .5157 -.1447 -.0888 46 MET 46 -.9371 -.4373 999.9900 .9587 -.5376 -.2383 -.0937 .2809 .1248 -.1277 47 ARG 47 -.6502 .9821 999.9900 .5548 -2.3710 -.1859 -1.0475 -.6765 -.8311 -.3791 48 ILE 48 .3543 -1.1818 999.9900 999.9900 .8537 .0087 -.1539 .4183 .1799 .0581 49 GLN 49 -.4424 -.5355 999.9900 1.3059 -.0576 .0676 -.7102 .0728 -.2534 -.0612 50 LEU 50 .0291 .5563 999.9900 999.9900 -1.0998 -.1715 .4739 .6669 .5865 .1253 51 PHE 51 -.0803 .3397 999.9900 999.9900 .2815 .1803 .1026 .1589 .1354 .1605 52 ASP 52 -.5648 -1.4542 999.9900 999.9900 -.4783 -.8324 -3.3339 -.2142 -1.5141 -1.2091 53 GLY 53 -3.4864 999.9900 999.9900 999.9900 -.7584 -2.1224 -1.7652 -1.8531 -1.8140 -1.9658 54 ASP 54 -1.6875 -.8657 999.9900 999.9900 -1.3622 -1.3051 .6438 -.1199 .1983 -.6783 55 ASP 55 -2.8635 -.5059 999.9900 999.9900 -1.3622 -1.5772 .0798 -.2582 -.1173 -.9820 56 GLN 56 -.7947 -.4838 999.9900 1.3059 .1963 .0559 -1.2078 .0504 -.4738 -.1556 57 LEU 57 -.3855 -1.0719 999.9900 999.9900 .8331 -.2081 .0957 .1244 .1125 -.0808 58 LYS 58 -.4760 .2165 999.9900 .4411 .5595 .2365 -.2383 .6655 .2889 .2299 59 GLY 59 -1.3026 999.9900 999.9900 999.9900 .4101 -.4462 -1.0847 .5956 -.1512 -.3454 60 GLU 60 -.4857 -.2670 999.9900 .3501 -.4821 -.2212 -1.8159 .1078 -.6937 -.4321 61 LEU 61 -3.7702 .8710 999.9900 999.9900 -3.2047 -2.0346 -2.2780 .1984 -.8334 -1.6367 62 THR 62 -4.2065 999.9900 .0483 999.9900 .7246 -1.1446 -.2449 -.1424 -.1851 -.7642 63 ASP 63 -.1788 -.7868 999.9900 999.9900 -.3226 -.4294 -1.2200 -.0841 -.5574 -.5185 64 GLY 64 -.5999 999.9900 999.9900 999.9900 -.2551 -.4275 .4161 .6577 .5503 .0547 65 ALA 65 -.5171 999.9900 999.9900 999.9900 .0817 -.2177 .1119 .6116 .4034 .0720 66 LYS 66 -2.1934 -.3555 999.9900 .3240 .8827 -.2036 -.4173 .3515 .0312 -.1549 67 SER 67 -.2386 999.9900 -.0289 999.9900 -.0193 -.0956 -3.7411 .4495 -1.2966 -.7157 68 LEU 68 .8475 .3561 999.9900 999.9900 .4504 .5513 -.0597 .2256 .1067 .3640 69 LYS 69 1.2214 .8340 999.9900 1.1526 .7460 1.0214 .5960 .6939 .6531 .9138 70 ASP 70 .9343 -.7325 999.9900 999.9900 -.3974 -.0652 .2828 .5713 .4511 .1317 71 LEU 71 -.5757 .9108 999.9900 999.9900 .7348 .3566 .4625 .5991 .5422 .4263 72 GLY 72 .8709 999.9900 999.9900 999.9900 .4883 .6796 -.2871 .6930 .2574 .4413 73 VAL 73 -2.0685 999.9900 .2799 999.9900 -.8010 -.8632 -.7065 .4524 -.0305 -.5687 74 ARG 74 -2.0927 .3495 999.9900 .5548 .7064 .0146 .1238 .0921 .1053 .0412 75 ASP 75 -.1718 -1.0518 999.9900 999.9900 .1337 -.3633 -.8825 .0922 -.3139 -.3760 76 GLY 76 .6821 999.9900 999.9900 999.9900 .7883 .7352 .3550 .6669 .5283 .6231 77 TYR 77 -.5197 .0668 999.9900 999.9900 .6984 .0819 -.1315 .5660 .2754 .1360 78 ARG 78 -.2265 .6306 999.9900 .7862 .3956 .4744 -.9001 .5921 -.0296 .2949 79 ILE 79 .0813 -1.0628 999.9900 999.9900 .4912 -.1634 -.8302 .6369 .0256 -.1367 80 HIS 80 -.2681 .9673 999.9900 999.9900 -.0263 .2243 -.5233 .6546 .1638 .1608 81 ALA 81 -.8937 999.9900 999.9900 999.9900 .6227 -.1355 -.6429 .5643 .0613 -.0874 82 VAL 82 -1.0844 999.9900 -1.0788 999.9900 .6959 -.4891 -.3398 .5459 .1769 -.2522 83 ASP 83 -.5648 -2.0001 999.9900 999.9900 .1337 -.8104 -2.0784 .5990 -.5166 -.7821 84 VAL 84 -1.7421 999.9900 -.2457 999.9900 -.8010 -.9296 .3954 .3889 .3916 -.4009 85 THR 85 .1421 999.9900 -.8810 999.9900 .6695 -.0231 .3840 .6146 .5185 .1859 86 GLY 86 -.3460 999.9900 999.9900 999.9900 -.2990 -.3225 .6160 .6367 .6275 .1519 87 GLY 87 .8874 999.9900 999.9900 999.9900 .4101 .6487 .5553 .6242 .5935 .6192 88 ASN 88 -.3482 -1.5725 999.9900 999.9900 .2129 -.5693 .3997 .5300 .4757 -.1556 89 GLU 89 -1.6894 -.1645 999.9900 -1.0323 -.6780 -.8910 .4132 .3926 .4012 -.4597 90 ASP 90 999.9900 -.3515 999.9900 999.9900 999.9900 -.3515 .5707 .5553 .5619 .2582 Means: -.3699 -.2462 -.2882 .4901 -.0279 -.1314 -.3311 .3649 .0731 -.0720 2.00 refined_13